1694-97-9

N-(2,4-二硝基苯)-L-缬氨酸(1694-97-9)质谱(MS)

产品名称:N-(2,4-二硝基苯)-L-缬氨酸

CAS:1694-97-9

分子式:C11H13N3O6

分子量: 283.24

InChI:InChI=1S/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)/t10-/m0/s1

InChIKey: AYLCDVYHZOZQKM-JTQLQIEISA-N

Smiles:C(O)(=O)[C@H](C(C)C)NC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O

Mass

MS-NW-2062          
N-(2,4-dinitrophenyl)-L-valine
C11H13N3O6          (Mass of molecular ion:    283)

   Source Temperature: 220 °C
   Sample Temperature: 240 °C
   Direct, 75 eV

      12.0       1.6
      15.0       3.3
      16.0       5.0
      17.0      12.7
      18.0      56.4
      26.0       3.4
      27.0      22.0
      28.0      23.6
      29.0       5.3
      30.0      12.2
      37.0       1.9
      38.0       6.6
      39.0      19.9
      40.0       5.3
      41.0      28.8
      42.0       9.6
      43.0      54.3
      44.0     100.0
      45.0       2.0
      46.0       1.2
      50.0       5.7
      51.0       7.9
      52.0      12.4
      53.0       4.9
      54.0       3.7
      55.0       7.1
      56.0       1.3
      57.0       1.4
      59.0       1.4
      61.0       1.9
      62.0       6.7
      63.0      21.6
      64.0       9.8
      65.0       4.9
      66.0       4.4
      67.0       2.0
      68.0       2.7
      69.0       2.8
      70.0       3.7
      71.0      10.2
      72.0       2.8
      74.0       3.6
      75.0       9.7
      76.0       7.2
      77.0       9.5
      78.0      13.4
      79.0       5.5
      80.0       4.5
      81.0       1.0
      88.0       2.0
      89.0       4.2
      90.0      15.3
      91.0       8.7
      92.0       4.0
      93.0       4.1
      94.0       2.2
      95.0       1.2
     102.0       3.3
     103.0       5.3
     104.0       4.4
     105.0       7.8
     106.0       4.2
     107.0       3.7
     108.0       1.1
     109.0       1.5
     115.0       1.5
     116.0       5.7
     117.0       9.2
     118.0      15.0
     119.0       9.0
     120.0       4.4
     121.0       3.4
     122.0       1.0
     129.0       1.6
     130.0       3.9
     131.0       4.6
     132.0       5.0
     133.0       9.1
     134.0       6.5
     135.0       2.0
     136.0       1.0
     137.0       2.3
     142.0       1.7
     143.0       8.5
     144.0      48.8
     145.0       9.7
     146.0       4.3
     147.0       2.9
     148.0       2.2
     149.0       4.7
     150.0       1.1
     152.0       1.0
     153.0       2.6
     156.0       1.9
     157.0       8.0
     158.0      18.8
     159.0      12.9
     160.0      15.6
     161.0       4.1
     162.0       1.5
     163.0       5.0
     164.0      14.3
     165.0       2.1
     166.0       3.8
     167.0       2.9
     170.0       1.6
     172.0       1.6
     173.0       4.1
     174.0       4.2
     175.0       9.9
     176.0       8.7
     177.0       5.4
     178.0       2.2
     179.0       7.5
     180.0       3.3
     187.0       2.1
     188.0       1.4
     189.0       9.8
     190.0      76.1
     191.0      10.5
     192.0       2.5
     193.0       7.3
     194.0       1.9
     195.0       1.4
     202.0       1.2
     203.0       7.1
     204.0      18.8
     205.0      44.4
     206.0      12.0
     207.0       3.1
     220.0       1.1
     221.0      17.1
     222.0       3.4
     237.0       3.6
     238.0       7.2
     240.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₃ N₃ O₆	0.038 g : 0.5 ml DMSO-d₆
N-(2,4-dinitrophenyl)-L-valine

    Assign.     Shift(ppm)

      A             8.964
      B             8.878
      C             8.282
      D             7.26
      E             4.602
      F             2.312
      G     *1      1.067
      J     *1      0.980

     Hz     ppm     Int.

   3586.73   8.975    214
   3578.64   8.955    224
   3549.80   8.883    687
   3547.06   8.876    710
   3316.50   8.299    203
   3313.90   8.293    202
   3307.04   8.275    222
   3304.29   8.268    221
   2905.43   7.270    398
   2895.66   7.246    381
   1845.55   4.618    174
   1841.28   4.608    184
   1837.62   4.599    187
   1833.34   4.588    184
    935.82   2.342     35
    933.38   2.336     74
    929.11   2.325     81
    926.51   2.319    107
    922.39   2.308    109
    919.80   2.302     87
    915.53   2.291     82
    913.09   2.285     42
    908.66   2.274     33
    429.84   1.076   1000
    422.97   1.059    983
    414.12   1.037     34
    413.36   1.035     35
    395.20   0.989    944
    388.34   0.972    928
    378.72   0.948     32

in DMSO-d6